octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate

C15H27NO3 — CID 18611381

IUPACoctan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCCCCCCC(C)OC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C15H27NO3/c1-4-5-6-7-9-12(2)19-15(18)14-10-8-11-16(14)13(3)17/h12,14H,4-11H2,1-3H3/t12?,14-/m0/s1
InChIKeyCOTOFWUFGQZBAJ-PYMCNQPYSA-N
MW269.38 g/mol
LogP2.90
Rot. Bonds7

About octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate

octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate (PubChem CID 18611381) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
PubChem CID18611381
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameoctan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate
SMILESCCCCCCC(C)OC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C15H27NO3/c1-4-5-6-7-9-12(2)19-15(18)14-10-8-11-16(14)13(3)17/h12,14H,4-11H2,1-3H3/t12?,14-/m0/s1
InChIKeyCOTOFWUFGQZBAJ-PYMCNQPYSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;(2S)-1-acetyl-N-(3-methyldecan-2-yl)pyrrolidine-2-carboxamide;ethane
CID 143354020
undecyl 1-acetylpyrrolidine-2-carboxylate
CID 85101195
hexyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 66695142
propan-2-yl (2R)-1-acetylpyrrolidine-2-carboxylate
CID 131843971
[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 145029802
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
dioctan-2-yl cyclohex-4-ene-1,2-dicarboxylate
CID 69473549
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
undecan-2-yl oxane-4-carboxylate
CID 177226416
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
pentacosan-2-yl acetate
CID 173416941

Frequently Asked Questions

What is the IUPAC name of octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate (CID 18611381) is octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate is CCCCCCC(C)OC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate?
The InChIKey is COTOFWUFGQZBAJ-PYMCNQPYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-5-6-7-9-12(2)19-15(18)14-10-8-11-16(14)13(3)17/h12,14H,4-11H2,1-3H3/t12?,14-/m0/s1.
What are the key properties of octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate?
octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl (2S)-1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 18611381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).